methyl (2Z)-2-heptylidene-5-oxodecanoate

C18H32O3 — CID 134999952

IUPACmethyl (2Z)-2-heptylidene-5-oxodecanoate
SMILESCCCCCC/C=C(/CCC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C18H32O3/c1-4-6-8-9-11-12-16(18(20)21-3)14-15-17(19)13-10-7-5-2/h12H,4-11,13-15H2,1-3H3/b16-12-
InChIKeyAIGBXIADBIFVSQ-VBKFSLOCSA-N
MW296.45 g/mol
LogP4.99
Rot. Bonds13

About methyl (2Z)-2-heptylidene-5-oxodecanoate

methyl (2Z)-2-heptylidene-5-oxodecanoate (PubChem CID 134999952) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl (2Z)-2-heptylidene-5-oxodecanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-heptylidene-5-oxodecanoate
PubChem CID134999952
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Namemethyl (2Z)-2-heptylidene-5-oxodecanoate
SMILESCCCCCC/C=C(/CCC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C18H32O3/c1-4-6-8-9-11-12-16(18(20)21-3)14-15-17(19)13-10-7-5-2/h12H,4-11,13-15H2,1-3H3/b16-12-
InChIKeyAIGBXIADBIFVSQ-VBKFSLOCSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 101949818
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Reticulatamone
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Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
Homoancepsenolide
CID 10318257
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
(5S)-5-Methyl-3-(11Z,15Z)-11,15-triacontadien-1-yl-2(5H)-furanone
CID 154497052
(5S)-3-(13Z,17Z)-13,17-Dotriacontadien-1-yl-5-methyl-2(5H)-furanone
CID 154497053
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Orlistat hexyl undecyl pyranone
CID 14607526
Chatenaytrienin 3
CID 131751207

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-heptylidene-5-oxodecanoate?
The IUPAC name of methyl (2Z)-2-heptylidene-5-oxodecanoate (CID 134999952) is methyl (2Z)-2-heptylidene-5-oxodecanoate.
What is the SMILES notation for methyl (2Z)-2-heptylidene-5-oxodecanoate?
The canonical SMILES for methyl (2Z)-2-heptylidene-5-oxodecanoate is CCCCCC/C=C(/CCC(=O)CCCCC)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-heptylidene-5-oxodecanoate?
The InChIKey is AIGBXIADBIFVSQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-6-8-9-11-12-16(18(20)21-3)14-15-17(19)13-10-7-5-2/h12H,4-11,13-15H2,1-3H3/b16-12-.
What are the key properties of methyl (2Z)-2-heptylidene-5-oxodecanoate?
methyl (2Z)-2-heptylidene-5-oxodecanoate has a molecular weight of 296.45 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-heptylidene-5-oxodecanoate is sourced from PubChem (CID 134999952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).